Information card for entry 7059727

Structure parameters

• Formula: C24 H21 N3 O3
• Calculated formula: C24 H21 N3 O3
• SMILES: c1(cc(c(cc1c1cc(c2ccccn2)nc(c1)c1ccccn1)OC)OC)OC
• Title of publication: Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes
• Authors of publication: Ramesh, Golla; P., Raghavendra Kumar; Pillegowda, Manohar; Periyasamy, Ganga; Suchetan, P. A.; Butcher, R. J.; Foro, Sabine; Nagaraju, G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 11471 - 11489
• a: 8.6833 ± 0.0004 Å
• b: 13.4612 ± 0.0008 Å
• c: 17.1272 ± 0.0009 Å
• α: 90°
• β: 91.706 ± 0.004°
• γ: 90°
• Cell volume: 2001.07 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No